12-(3-dimethylaminopropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

ID: ALA154245

Chembl Id: CHEMBL154245

PubChem CID: 5327851

Max Phase: Preclinical

Molecular Formula: C25H24N4O

Molecular Weight: 396.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3

Standard InChI:  InChI=1S/C25H24N4O/c1-28(2)12-7-13-29-19-11-6-4-9-16(19)20-17-14-26-25(30)22(17)21-15-8-3-5-10-18(15)27-23(21)24(20)29/h3-6,8-11,27H,7,12-14H2,1-2H3,(H,26,30)

Standard InChI Key:  GFPMZWGDMXJVLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA154245

   Indolocarbazole deriv. 3d

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 396.49

Molecular Weight (Monoisotopic): 396.1950

AlogP: 4.62

#Rotatable Bonds: 4

Polar Surface Area: 53.06

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: 9.66

CX LogP: 3.34

CX LogD: 1.10

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.07

References

1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C.  (1995)  Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties,  5  (1): [10.1016/0960-894X(94)00458-R]

Source

Source(1):

• Scientific Literature